3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile

C18H20IN3O2 — CID 89346451

IUPAC3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile
SMILESCCc1c(/C=C/OC)nn(CC)c1Oc1cc(C#N)cc(CI)c1
InChIInChI=1S/C18H20IN3O2/c1-4-16-17(6-7-23-3)21-22(5-2)18(16)24-15-9-13(11-19)8-14(10-15)12-20/h6-10H,4-5,11H2,1-3H3/b7-6+
InChIKeyOENOLWWHDGHVLO-VOTSOKGWSA-N
MW437.28 g/mol
LogP4.68
Rot. Bonds7

About 3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile

3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile (PubChem CID 89346451) has the molecular formula C18H20IN3O2 and a molecular weight of 437.28 g/mol. Its IUPAC name is 3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile.

Molecular Properties

Compound Name3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile
PubChem CID89346451
Molecular FormulaC18H20IN3O2
Molecular Weight437.28 g/mol
Exact Mass437.06
IUPAC Name3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile
SMILESCCc1c(/C=C/OC)nn(CC)c1Oc1cc(C#N)cc(CI)c1
InChIInChI=1S/C18H20IN3O2/c1-4-16-17(6-7-23-3)21-22(5-2)18(16)24-15-9-13(11-19)8-14(10-15)12-20/h6-10H,4-5,11H2,1-3H3/b7-6+
InChIKeyOENOLWWHDGHVLO-VOTSOKGWSA-N
XLogP4.68
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile
CID 58907201
3-(4-amino-3-methyl-1-propylpyrazol-5-yl)oxy-5-methoxybenzonitrile
CID 103566358
3-(6-chloro-5-ethylpyrimidin-4-yl)oxy-5-methoxybenzonitrile
CID 103566732
2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid
CID 89366539
2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid
CID 69361841
4-(1,3,5-triethylpyrazol-4-yl)oxybenzonitrile
CID 68918134
4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]benzonitrile
CID 57430908
3-(3-ethylphenoxy)benzonitrile
CID 66843456
3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile
CID 103567953
2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate
CID 155928812
5-(3-ethyl-1-methyl-5-pyridin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile
CID 10405278
3-(3-amino-5-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566372

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile?
The IUPAC name of 3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile (CID 89346451) is 3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile.
What is the SMILES notation for 3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile?
The canonical SMILES for 3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile is CCc1c(/C=C/OC)nn(CC)c1Oc1cc(C#N)cc(CI)c1.
What is the InChIKey of 3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile?
The InChIKey is OENOLWWHDGHVLO-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H20IN3O2/c1-4-16-17(6-7-23-3)21-22(5-2)18(16)24-15-9-13(11-19)8-14(10-15)12-20/h6-10H,4-5,11H2,1-3H3/b7-6+.
What are the key properties of 3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile?
3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile has a molecular weight of 437.28 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-diethyl-5-[(E)-2-methoxyethenyl]pyrazol-3-yl]oxy-5-(iodomethyl)benzonitrile is sourced from PubChem (CID 89346451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).